4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C28H39FN2O6 — CID 163396004

About 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163396004) has the molecular formula C28H39FN2O6 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163396004
• Molecular Formula: C28H39FN2O6
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: CCC(C)CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(OC2CCC(C(=O)O)CC2)c(F)cc1OC
• InChI: InChI=1S/C28H39FN2O6/c1-4-15(2)14-30-27(33)24-17-5-6-18(11-17)25(24)31-26(32)20-12-23(21(29)13-22(20)36-3)37-19-9-7-16(8-10-19)28(34)35/h12-13,15-19,24-25H,4-11,14H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t15?,16?,17-,18+,19?,24+,25-/m1/s1
• InChIKey: QDESTSYSPRLJST-NMSKRIAMSA-N
• XLogP: 4.16
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 163396004) is 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is CCC(C)CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(OC2CCC(C(=O)O)CC2)c(F)cc1OC.

What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is QDESTSYSPRLJST-NMSKRIAMSA-N. The full InChI is InChI=1S/C28H39FN2O6/c1-4-15(2)14-30-27(33)24-17-5-6-18(11-17)25(24)31-26(32)20-12-23(21(29)13-22(20)36-3)37-19-9-7-16(8-10-19)28(34)35/h12-13,15-19,24-25H,4-11,14H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t15?,16?,17-,18+,19?,24+,25-/m1/s1.

What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 518.63 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-(2-methylbutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163396004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).